4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide

C13H8BrClFNOS — CID 114903785

IUPAC4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H8BrClFNOS/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6H,(H2,17,19)
InChIKeyJVGVCPVDZDUVEY-UHFFFAOYSA-N
MW360.64 g/mol
LogP4.67
Rot. Bonds3

About 4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide

4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide (PubChem CID 114903785) has the molecular formula C13H8BrClFNOS and a molecular weight of 360.64 g/mol. Its IUPAC name is 4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
PubChem CID114903785
Molecular FormulaC13H8BrClFNOS
Molecular Weight360.64 g/mol
Exact Mass358.92
IUPAC Name4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C13H8BrClFNOS/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6H,(H2,17,19)
InChIKeyJVGVCPVDZDUVEY-UHFFFAOYSA-N
XLogP4.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63519808
2-(3-bromo-4-fluorophenoxy)-4-chlorobenzenecarbothioamide
CID 83233048
2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide
CID 81302587
4-(5-bromo-2-fluorophenoxy)-2-chlorobenzamide
CID 114673153
2-(3-bromophenoxy)-4-chlorobenzenecarbothioamide
CID 63520335
4-bromo-2-(4-bromo-2,5-dichlorophenoxy)benzenecarbothioamide
CID 107658112
4-(4-chloro-3-fluorophenoxy)-3-fluorobenzenecarbothioamide
CID 82717287
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
1-[4-bromo-2-(4-chloro-3-fluorophenoxy)phenyl]ethanol
CID 82971254
4-bromo-2-(3-ethoxyphenoxy)benzenecarbothioamide
CID 114903739
4-bromo-2-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 114902919
2-chloro-4-(2,4-difluorophenoxy)benzenecarbothioamide
CID 62948650

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide (CID 114903785) is 4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide is NC(=S)c1ccc(Br)cc1Oc1ccc(Cl)c(F)c1.
What is the InChIKey of 4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide?
The InChIKey is JVGVCPVDZDUVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFNOS/c14-7-1-3-9(13(17)19)12(5-7)18-8-2-4-10(15)11(16)6-8/h1-6H,(H2,17,19).
What are the key properties of 4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide?
4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide has a molecular weight of 360.64 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-chloro-3-fluorophenoxy)benzenecarbothioamide is sourced from PubChem (CID 114903785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).